ChemSpider 2D Image | 2,2,8-Trimethylnonen-3-ol | C12H24O

2,2,8-Trimethylnonen-3-ol

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID4946167
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3Z)-2,2,8-Trimethyl-3-nonen-3-ol [ACD/IUPAC Name]
(3Z)-2,2,8-Trimethyl-3-nonen-3-ol [German] [ACD/IUPAC Name]
(3Z)-2,2,8-Triméthyl-3-nonén-3-ol [French] [ACD/IUPAC Name]
2,2,8-Trimethylnonen-3-ol
3-Nonen-3-ol, 2,2,8-trimethyl-, (3Z)- [ACD/Index Name]
93882-22-5 [RN]
(3Z)-2,2,8-TRIMETHYLNON-3-EN-3-OL
299-419-1 [EINECS]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 249.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 102.6±12.8 °C
Index of Refraction: 1.454
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 790.84
ACD/KOC (pH 5.5): 4130.99
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 790.80
ACD/KOC (pH 7.4): 4130.79
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 218.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0018  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.11
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8994 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -1.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.4467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4984
   Biowin6 (MITI Non-Linear Model):   0.4805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.239 Pa (0.00179 mm Hg)
  Log Koa (Koawin est  ): 6.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  7.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000454 
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  6.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2375 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.111 (BCF = 1292)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000672 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.568  hours
    Half-Life from Model Lake :      141.9  hours   (5.911 days)

 Removal In Wastewater Treatment:
    Total removal:              78.26  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    72.66  percent
    Total to Air:                4.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           2.45         1000       
   Water     7.92            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  16.3            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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